While T2 describes well surface properties, T3 yields improved elastic constants and should be used for describing bulk properties.
However, T3, which is used in the Si/C potential, suffers from an underestimation of the dimer binding energy.
Similar behavior is found for the C-C interaction.
While T2 describes well surface properties, T3 yields improved elastic constants and should be used for describing bulk properties.
However, T3, which is used in the Si/C potential, suffers from an underestimation of the dimer binding energy.
Similar behavior is found for the C-C interaction.